ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate

C20H25N3O5S2 — CID 2420082

IUPACethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C
InChIInChI=1S/C20H25N3O5S2/c1-4-28-20(25)18-14(2)12-17(29-18)21-19(24)15-6-5-7-16(13-15)30(26,27)23-10-8-22(3)9-11-23/h5-7,12-13H,4,8-11H2,1-3H3,(H,21,24)
InChIKeyIZORZNSJSKWTGD-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.42
Rot. Bonds6

About ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate (PubChem CID 2420082) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
PubChem CID2420082
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Nameethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C
InChIInChI=1S/C20H25N3O5S2/c1-4-28-20(25)18-14(2)12-17(29-18)21-19(24)15-6-5-7-16(13-15)30(26,27)23-10-8-22(3)9-11-23/h5-7,12-13H,4,8-11H2,1-3H3,(H,21,24)
InChIKeyIZORZNSJSKWTGD-UHFFFAOYSA-N
XLogP2.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-({[1-(thien-2-ylsulfonyl)piperidin-4-yl]carbonyl}amino)benzoate
CID 3237508
Ethyl 5-benzamido-3-methylthiophene-2-carboxylate
CID 2078477
Ethyl 5-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 2354964
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2527188
Ethyl 6-methyl-2-{[4-(morpholin-4-ylsulfonyl)benzoyl]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3244654
Ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate
CID 3265545
Ethyl 6-isopropyl-2-(4-((3-methylpiperidin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3273047
Ethyl 6-isopropyl-2-(4-((4-methylpiperidin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3273049
Ethyl 6-isopropyl-2-(4-(morpholinosulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3284121
Methyl 6-methyl-2-(4-(piperidin-1-ylsulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3583749
Methyl 2-{4-[cyclohexyl(methyl)sulfamoyl]benzamido}-6-methyl-4H,5H,6H,7H-thieno[2,3-C]pyridine-3-carboxylate
CID 3623737
Ethyl 6-methyl-2-(4-((4-methylpiperidin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 3640458

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate (CID 2420082) is ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The InChIKey is IZORZNSJSKWTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-4-28-20(25)18-14(2)12-17(29-18)21-19(24)15-6-5-7-16(13-15)30(26,27)23-10-8-22(3)9-11-23/h5-7,12-13H,4,8-11H2,1-3H3,(H,21,24).
What are the key properties of ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2420082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).